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19.4.1 Occupation restrictions

RESTRICT,nmin,nmax,orb$_1$,orb$_2$,$\ldots$orb$_n$;

This card can be used to restrict the occupation patterns. Only configurations containing between nmin and nmax electrons in the specified orbitals orb$_1$, orb$_2$,$\ldots$,orb$_n$ are included in the wavefunction. If nmin and nmax are negative, configurations with exactly abs(nmin) and abs(nmax) electrons in the specified orbitals are deleted. This can be used, for instance, to omit singly excited configurations. The orbitals are specified in the form number.sym, where number is the number of the orbital in irrep sym. Several RESTRICT cards may follow each other. RESTRICT only works if a CONFIG card is specified before the first WF card.

RESTRICT cards given before the first WF cards are global, i.e., are active for all state symmetries. If such a global restrict card is given, variable [MC]RESTRICT is not used.

Additional state-specific RESTRICT cards may be given after a WF card. These are used in addition to the global orbital restrictions.

If neither state-specific nor global RESTRICT cards are found, the values from the variable [MC]RESTRICT are used.



Next: 19.4.2 Selecting configurations Up: 19.4 Defining the configuration Previous: 19.4 Defining the configuration   Contents   Index   PDF

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molpro@molpro.net 2017-12-12